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RbGa2MoO6

Alexandria ALEX

Alex-ID: agm004976012 · Space group: C2/c (#15)

Basic Information

Formula
RbGa2MoO6
Alex-ID
agm004976012
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.20
ų
Cell a
6.4927
Å
Cell b
7.5543
Å
Cell c
7.5543
Å
α angle
106.88
°
β angle
76.27
°
γ angle
76.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa2MoO6
Rb
2.00 · 10.0%
Ga
4.00 · 20.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-2.0805
eV/atom
Corrected total energy
-136.8232
eV
Raw total energy
-121.3337
eV

Electronic Structure

Indirect band gap
1.8391
eV
Direct band gap
1.9016
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_523_spg15

Decomposition

Rb2MoO4 Ga2O3 MoO2

Computed at

2022-07-30 01:13:15.893077

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004976012).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004976012
data_agm004976012
_cell_length_a     6.49273
_cell_length_b     7.55430
_cell_length_c     7.55430
_cell_angle_alpha  106.87844
_cell_angle_beta   76.26973
_cell_angle_gamma  76.26973
_cell_volume       325.19965
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.25000 0.90005 0.09995 1.00000
  Rb2 Rb 0.75000 0.09995 0.90005 1.00000
  Ga1 Ga 0.34408 0.69465 0.55314 1.00000
  Ga2 Ga 0.15592 0.44686 0.30535 1.00000
  Ga3 Ga 0.65592 0.30535 0.44686 1.00000
  Ga4 Ga 0.84408 0.55314 0.69465 1.00000
  Mo1 Mo 0.25000 0.21013 0.78987 1.00000
  Mo2 Mo 0.75000 0.78987 0.21013 1.00000
  O1 O 0.22628 0.95766 0.74830 1.00000
  O2 O 0.27372 0.25170 0.04234 1.00000
  O3 O 0.77372 0.04234 0.25170 1.00000
  O4 O 0.72628 0.74830 0.95766 1.00000
  O5 O 0.47467 0.79846 0.35828 1.00000
  O6 O 0.02533 0.64172 0.20154 1.00000
  O7 O 0.52533 0.20154 0.64172 1.00000
  O8 O 0.97467 0.35828 0.79846 1.00000
  O9 O 0.05170 0.66155 0.57466 1.00000
  O10 O 0.44830 0.42534 0.33845 1.00000
  O11 O 0.94830 0.33845 0.42534 1.00000
  O12 O 0.55170 0.57466 0.66155 1.00000
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